[5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-(3,6-dihydro-2H-[1,4]dioxino[2,3-f]indol-7-yl)methanone

C22H18N6O3 — CID 50938843

IUPAC[5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-(3,6-dihydro-2H-[1,4]dioxino[2,3-f]indol-7-yl)methanone
SMILESCc1nc2ccc(-n3ncc(C(=O)c4cc5cc6c(cc5[nH]4)OCCO6)c3N)cc2[nH]1
InChIInChI=1S/C22H18N6O3/c1-11-25-15-3-2-13(8-17(15)26-11)28-22(23)14(10-24-28)21(29)18-6-12-7-19-20(9-16(12)27-18)31-5-4-30-19/h2-3,6-10,27H,4-5,23H2,1H3,(H,25,26)
InChIKeySLLCQDKQRQLXEO-UHFFFAOYSA-N
MW414.43 g/mol
LogP3.12
Rot. Bonds3

About [5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-(3,6-dihydro-2H-[1,4]dioxino[2,3-f]indol-7-yl)methanone

[5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-(3,6-dihydro-2H-[1,4]dioxino[2,3-f]indol-7-yl)methanone (PubChem CID 50938843) has the molecular formula C22H18N6O3 and a molecular weight of 414.43 g/mol. Its IUPAC name is [5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-(3,6-dihydro-2H-[1,4]dioxino[2,3-f]indol-7-yl)methanone.

Molecular Properties

Compound Name[5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-(3,6-dihydro-2H-[1,4]dioxino[2,3-f]indol-7-yl)methanone
PubChem CID50938843
Molecular FormulaC22H18N6O3
Molecular Weight414.43 g/mol
Exact Mass414.14
IUPAC Name[5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-(3,6-dihydro-2H-[1,4]dioxino[2,3-f]indol-7-yl)methanone
SMILESCc1nc2ccc(-n3ncc(C(=O)c4cc5cc6c(cc5[nH]4)OCCO6)c3N)cc2[nH]1
InChIInChI=1S/C22H18N6O3/c1-11-25-15-3-2-13(8-17(15)26-11)28-22(23)14(10-24-28)21(29)18-6-12-7-19-20(9-16(12)27-18)31-5-4-30-19/h2-3,6-10,27H,4-5,23H2,1H3,(H,25,26)
InChIKeySLLCQDKQRQLXEO-UHFFFAOYSA-N
XLogP3.12
TPSA123.84 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.43
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-(3,6-dihydro-2H-[1,4]dioxino[2,3-f]indol-7-yl)methanone?
The IUPAC name of [5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-(3,6-dihydro-2H-[1,4]dioxino[2,3-f]indol-7-yl)methanone (CID 50938843) is [5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-(3,6-dihydro-2H-[1,4]dioxino[2,3-f]indol-7-yl)methanone.
What is the SMILES notation for [5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-(3,6-dihydro-2H-[1,4]dioxino[2,3-f]indol-7-yl)methanone?
The canonical SMILES for [5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-(3,6-dihydro-2H-[1,4]dioxino[2,3-f]indol-7-yl)methanone is Cc1nc2ccc(-n3ncc(C(=O)c4cc5cc6c(cc5[nH]4)OCCO6)c3N)cc2[nH]1.
What is the InChIKey of [5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-(3,6-dihydro-2H-[1,4]dioxino[2,3-f]indol-7-yl)methanone?
The InChIKey is SLLCQDKQRQLXEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N6O3/c1-11-25-15-3-2-13(8-17(15)26-11)28-22(23)14(10-24-28)21(29)18-6-12-7-19-20(9-16(12)27-18)31-5-4-30-19/h2-3,6-10,27H,4-5,23H2,1H3,(H,25,26).
What are the key properties of [5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-(3,6-dihydro-2H-[1,4]dioxino[2,3-f]indol-7-yl)methanone?
[5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-(3,6-dihydro-2H-[1,4]dioxino[2,3-f]indol-7-yl)methanone has a molecular weight of 414.43 g/mol, XLogP of 3.12, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-(3,6-dihydro-2H-[1,4]dioxino[2,3-f]indol-7-yl)methanone is sourced from PubChem (CID 50938843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).